3-[[4-(3-cyanophenyl)-6-[1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]propanoic acid

C23H17F3N8O2 — CID 135241565

IUPAC3-[[4-(3-cyanophenyl)-6-[1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]propanoic acid
SMILESN#Cc1cccc(-c2cc(-c3cn(Cc4cccc(C(F)(F)F)n4)nn3)nc(NCCC(=O)O)n2)c1
InChIInChI=1S/C23H17F3N8O2/c24-23(25,26)20-6-2-5-16(29-20)12-34-13-19(32-33-34)18-10-17(15-4-1-3-14(9-15)11-27)30-22(31-18)28-8-7-21(35)36/h1-6,9-10,13H,7-8,12H2,(H,35,36)(H,28,30,31)
InChIKeyQFFZILFQGJCDJX-UHFFFAOYSA-N
MW494.44 g/mol
LogP3.62
Rot. Bonds8

About 3-[[4-(3-cyanophenyl)-6-[1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]propanoic acid

3-[[4-(3-cyanophenyl)-6-[1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]propanoic acid (PubChem CID 135241565) has the molecular formula C23H17F3N8O2 and a molecular weight of 494.44 g/mol. Its IUPAC name is 3-[[4-(3-cyanophenyl)-6-[1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-(3-cyanophenyl)-6-[1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]propanoic acid
PubChem CID135241565
Molecular FormulaC23H17F3N8O2
Molecular Weight494.44 g/mol
Exact Mass494.14
IUPAC Name3-[[4-(3-cyanophenyl)-6-[1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]propanoic acid
SMILESN#Cc1cccc(-c2cc(-c3cn(Cc4cccc(C(F)(F)F)n4)nn3)nc(NCCC(=O)O)n2)c1
InChIInChI=1S/C23H17F3N8O2/c24-23(25,26)20-6-2-5-16(29-20)12-34-13-19(32-33-34)18-10-17(15-4-1-3-14(9-15)11-27)30-22(31-18)28-8-7-21(35)36/h1-6,9-10,13H,7-8,12H2,(H,35,36)(H,28,30,31)
InChIKeyQFFZILFQGJCDJX-UHFFFAOYSA-N
XLogP3.62
TPSA142.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.44
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-cyanophenyl)-6-[1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]propanoic acid?
The IUPAC name of 3-[[4-(3-cyanophenyl)-6-[1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]propanoic acid (CID 135241565) is 3-[[4-(3-cyanophenyl)-6-[1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-(3-cyanophenyl)-6-[1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]propanoic acid?
The canonical SMILES for 3-[[4-(3-cyanophenyl)-6-[1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]propanoic acid is N#Cc1cccc(-c2cc(-c3cn(Cc4cccc(C(F)(F)F)n4)nn3)nc(NCCC(=O)O)n2)c1.
What is the InChIKey of 3-[[4-(3-cyanophenyl)-6-[1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]propanoic acid?
The InChIKey is QFFZILFQGJCDJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N8O2/c24-23(25,26)20-6-2-5-16(29-20)12-34-13-19(32-33-34)18-10-17(15-4-1-3-14(9-15)11-27)30-22(31-18)28-8-7-21(35)36/h1-6,9-10,13H,7-8,12H2,(H,35,36)(H,28,30,31).
What are the key properties of 3-[[4-(3-cyanophenyl)-6-[1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]propanoic acid?
3-[[4-(3-cyanophenyl)-6-[1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]propanoic acid has a molecular weight of 494.44 g/mol, XLogP of 3.62, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-cyanophenyl)-6-[1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]propanoic acid is sourced from PubChem (CID 135241565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).